feat: Improve handling of NB 1-4 scaling factors #318
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added 2 commits
December 12, 2023 12:19
This change improves the handling of Nonbonded scaling factors. Subclasses of SmallMoleculeTemplateGenerator can now set specific 1-4 scaling factors, which are then used in the openmm system creation.
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Is it not currently? |
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It does set those values to a hardcoded 0.5 and 0.8333, respectively. The code even includes a TODO:
I have a very special case where I need to modify the scaling of NB interactions in the system as a whole. I know exceptions exist in OpenMM, but having a general ability to read FF-defined scaling factors can prove useful |
LilDojd
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Dec 15, 2023
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| # TODO: Get coulomb14scale and lj14scale from SMIRNOFF ForceField object, | ||
| # though this must match the original AMBER values | ||
| nonbonded_types = etree.SubElement(root, "NonbondedForce", coulomb14scale="0.833333", lj14scale="0.5") | ||
| # In case subclasses specifically set the 1-4 scaling factors, use those. | ||
| nonbonded_types = etree.SubElement(root, "NonbondedForce", | ||
| coulomb14scale=getattr(self, "_coulomb14scale", "0.833333"), | ||
| lj14scale=getattr(self, "_lj14scale", "0.5")) |
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Talking about this part of code
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I see - you're totally correct
mikemhenry
approved these changes
Dec 20, 2023
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Thanks! @LilDojd |
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This change improves the handling of Nonbonded scaling factors. Subclasses of SmallMoleculeTemplateGenerator can now set specific 1-4 scaling factors, which are then used in the residue template generation. SMIRNOFFTemplateGenerator now sets lj14scaling and coulomb14scaling to the one present in the SMIRNOFF Force field